SMTL ID : 7bhd.1

FimH in complex with alpha1,6 core-fucosylated oligomannose-3, crystallized in the trigonal space group

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.40 Å

Oligo State

homo-dimer

Ligands

2 x NAG- NAG- BMA- MAN- MAN- FUC: alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose

NAG-NAG-BMA-MAN-MAN-FUC.1: 15 residues within 4Å: Chain A: F.1, I.13, G.14, N.46, D.47, Y.48, T.51, I.52, D.54, Q.133, N.135, Y.137, N.138, D.140, F.142 1 PLIP interactions: 1 interactions with chain A Water bridges: A:Y.48, A:N.138, A:T.51, A:T.51, A:Y.48 NAG-NAG-BMA-MAN-MAN-FUC.2: 14 residues within 4Å: Chain B: F.1, I.13, N.46, D.47, Y.48, T.51, I.52, D.54, Q.133, N.135, Y.137, N.138, D.140, F.142 4 PLIP interactions: 4 interactions with chain B Hydrogen bonds: B:N.138, B:Y.137, B:T.51, B:Y.137 Water bridges: B:Y.137, B:Y.137

2 x NI: NICKEL (II) ION(Non-covalent)

NI.3: 2 residues within 4Å: Chain A: H.45, D.47 5 PLIP interactions: 2 interactions with chain A, 3 Ligand-Water interactions Metal complexes: A:H.45, A:D.47, H2O.2, H2O.3, H2O.4 NI.6: 2 residues within 4Å: Chain B: H.45, D.47 6 PLIP interactions: 2 interactions with chain B, 4 Ligand-Water interactions Metal complexes: B:H.45, B:D.47, H2O.12, H2O.12, H2O.15, H2O.16

4 x SO4: SULFATE ION(Non-functional Binders)

SO4.4: 5 residues within 4Å: Chain A: V.112, S.113, S.114 Chain B: R.132, D.141 5 PLIP interactions: 2 interactions with chain A, 3 interactions with chain B Hydrogen bonds: A:S.113, A:S.113 Water bridges: B:R.132, B:D.141 Salt bridges: B:R.132 SO4.5: 2 residues within 4Å: Chain A: Q.59, R.60 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:Q.59 Water bridges: A:R.60, A:R.60, A:R.60 Salt bridges: A:R.60 SO4.7: 2 residues within 4Å: Chain B: P.91, R.92 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:R.92 Salt bridges: B:R.92 SO4.8: 4 residues within 4Å: Chain B: P.49, S.97, R.98, T.99 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:N.96, B:R.98 Water bridges: B:T.99

Links

RCSB   PDBe   PDBe-KB   PDBj   PDBsum   CATH   PLIP

Citation

Wellens, A. et al., Intervening with urinary tract infections using anti-adhesives based on the crystal structure of the FimH-oligomannose-3 complex. PLoS One (2008)

Release Date

2022-07-20

Peptides

Type 1 fimbrin D-mannose specific adhesin: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

Type 1 fimbrin D-mannose specific adhesin

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